1,4,7-Eudesmanetriol
PubChem CID: 101634632
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| Compound Synonyms | 1,4,7-Eudesmanetriol, 145400-02-8, eudesmane-1,4,7-triol, 1, A,4, A,7, A-Trihydroxyeudesmane, 1beta,4beta,7alpha-trihydroxyeudesmane, (1R,4S,4aR,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol, eudesmane-1beta,4beta,7alpha-triol, 1,4,7-Trihydroxyeudesmane, CHEMBL4217186, 1,4,6-Naphthalenetriol, decahydro-4,8a-dimethyl-6-(1-methylethyl)-, (1R,4S,4aR,6S,8aR)-, 1beta,4beta,7alpha-eudesmanetriol, CHEBI:132902, DTXSID901129745, HY-N0988, AKOS040760867, DA-59809, FS-10385, (-)-1beta,4beta,7alpha-trihydroxyeudesmane, CS-0016130, (1R,4S,4aR,6S,8aR)-4,8a-dimethyl-6-(propan-2-yl)decahydronaphthalene-1,4,6-triol, (1R,4S,4aR,6S,8aR)-6-isopropyl-4,8a-dimethyl-hexahydro-1H-naphthalene-1,4,6-triol, (1R,4S,4aR,6S,8aR)-Decahydro-4,8a-dimethyl-6-(1-methylethyl)-1,4,6-naphthalenetriol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC[C@]O)CC[C@@][C@@H]C6)[C@@]C)O)CC[C@H]6O))))))C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,4aR,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H28O3 |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | HZQODNRPUJAVLV-ZSAUSMIDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1beta,4beta, 7alpha-trihydroxyeudesmane, 1β,4β,7α-trihydroxyeudesmane |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 1,4,7-Eudesmanetriol |
| Exact Mass | 256.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.38 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H28O3/c1-10(2)15(18)8-7-13(3)11(9-15)14(4,17)6-5-12(13)16/h10-12,16-18H,5-9H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1 |
| Smiles | CC(C)[C@@]1(CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Homalomena Aromatica (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145